3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole

C10H10F7N3O2 — CID 89232324

IUPAC3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C(C)C
InChIInChI=1S/C10H10F7N3O2/c1-4(2)19-5(3)6(20(21)22)7(18-19)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3
InChIKeyLIQCAPUHYUWZCV-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.97
Rot. Bonds4

About 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole

3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole (PubChem CID 89232324) has the molecular formula C10H10F7N3O2 and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
PubChem CID89232324
Molecular FormulaC10H10F7N3O2
Molecular Weight337.20 g/mol
Exact Mass337.07
IUPAC Name3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole
SMILESCc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C(C)C
InChIInChI=1S/C10H10F7N3O2/c1-4(2)19-5(3)6(20(21)22)7(18-19)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3
InChIKeyLIQCAPUHYUWZCV-UHFFFAOYSA-N
XLogP3.97
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole?
The IUPAC name of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole (CID 89232324) is 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole is Cc1c([N+](=O)[O-])c(C(F)(F)C(F)(F)C(F)(F)F)nn1C(C)C.
What is the InChIKey of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole?
The InChIKey is LIQCAPUHYUWZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F7N3O2/c1-4(2)19-5(3)6(20(21)22)7(18-19)8(11,12)9(13,14)10(15,16)17/h4H,1-3H3.
What are the key properties of 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole?
3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole has a molecular weight of 337.20 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-methyl-4-nitro-1-propan-2-ylpyrazole is sourced from PubChem (CID 89232324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).